2-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 789843
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(c2c3c(ncn2)CCC3)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1ncnc2c1CCC2)CC1CC1
• InChI: InChI=1S/C19H26N4O/c24-18-19(7-2-9-22(18)11-14-5-6-14)8-10-23(12-19)17-15-3-1-4-16(15)20-13-21-17/h13-14H,1-12H2
• InChIKey: YOEBVJDWYGRAAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0476465
• LogD (pH = 7.4): 2.3603709
• Log P: 2.3663247
• 摩尔折射率: 94.4767 cm^3
• 极化性: 35.44022 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.32
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3